3-chloro-5,6,7,8-tetrahydrocinnoline

• ChemBase ID: 265946
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: n1nc(cc2c1CCCC2)Cl
• Canonical SMILES: Clc1nnc2c(c1)CCCC2
• InChI: InChI=1S/C8H9ClN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2
• InChIKey: DTPZLIYQNKOBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydrocinnoline
• IUPAC Traditional name: 3-chloro-5,6,7,8-tetrahydrocinnoline
• Synonyms: 3-chloro-5,6,7,8-tetrahydrocinnoline

Database IDs

• MDL Number: MFCD16547518
• PubChem SID: 164321856
• PubChem CID: 14363916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9261519
• LogD (pH = 7.4): 1.9261949
• Log P: 1.9261955
• Molar Refractivity: 46.6889 cm^3
• Polarizability: 16.985647 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%